5309717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 14 14 15 15 16 17 17 18 18 19 19 19 21 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 20 24 21 27 22 28 23 29 20 11 16 36 9 10 14 31 11 32 33 13 34 35 12 13 15 17 18 16 19 20 22 37 21 38 39 40 41 23 23 25 42 43 26 44 45 30 46 47 48 49 50 51 52 53 54 55 56 57 58 59 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 14 31 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 7.1962 11.092 2.866 4.5981 2.866 11.092 9.0084 6.3301 7.1962 6.3301 8.0622 8.0622 7.1962 5.4641 9.0084 9.592 5.4641 4.5981 9.3191 10.592 3.732 4.5981 3.732 12.092 12.592 13.592 2.866 5.4641 2 14.092 5.7932 6.7976 7.5947 6.1181 5.7196 9.201 6.001 4.5981 9.9084 9.5117 8.7297 12.6746 11.9843 12.0094 12.6997 14.1746 13.4843 3.486 2.866 2.246 5.1541 6.001 5.7741 2.31 1.4631 1.69 13.5551 14.402 14.6289 3 0.134 0.5 -2.5 -1.5 1.866 0.1953 0.5 0 1.5 0.5 1.5 2 0 1.8047 1 -1 0.5 2.7553 1 0 -1.5 -1 0.134 -0.7321 -0.7321 1.5 -3 -1 -1.5981 0.81 -0.4749 -0.4749 2.0826 1.3923 -0.3941 -1.31 1.12 2.5626 3.3446 2.9479 0.346 0.7446 -0.9441 -1.3426 -0.52 -0.1215 1.5 2.12 1.5 -3.5369 -3.31 -2.4631 -0.4631 -0.69 -1.5369 -1.9081 -2.135 -1.2881 8 8 3 8 8 8 8 8 8 8 8 8 7 7 8 11 12 14 14 15 17 18 21 22 11 16 14 12 15 17 18 16 22 21 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380000000000000000000000000000016000000030600000000000005801C000001E00100000000D0CA19E02328E92C99400A803A4F24C04828820272020009921B6CCD80F277AC4B5BB8731AA65D015DAE9479CFFFDBEA000010800004000C000029000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylic acid butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl 3-methyl-4-oxidanylidene-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-keto-3-methyl-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylic acid butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H29NO6/c1-6-7-8-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQMWNFVGUSUQIP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.19948764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H29NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOC(=O)C1=C(C2=C(N1)CC(CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.19948764 30 1 0 1 0 0 0 0 1 -1